Information card for entry 4517138

Structure parameters

• Formula: C31 H33 Fe O2 P
• Calculated formula: C31 H33 Fe O2 P
• SMILES: [Fe]1234([P](c5ccccc5)(c5ccccc5)c5ccccc5)([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C(=O)CCCCCC
• Title of publication: Intermolecular Interactions of CpFePPh3(CO)CO(CH2)5CH3: From a Crystalline Solid to a Supramolecular “Iron-Truss” Polymer
• Authors of publication: Lanigan, Nicholas; Assoud, Abdeljalil; Wang, Xiaosong
• Journal of publication: ACS Macro Letters
• Year of publication: 2014
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1281
• a: 9.2693 ± 0.0002 Å
• b: 9.4061 ± 0.0002 Å
• c: 15.4687 ± 0.0003 Å
• α: 88.6025 ± 0.0008°
• β: 87.6725 ± 0.0008°
• γ: 80.3371 ± 0.0009°
• Cell volume: 1328.24 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No